4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide

C23H19ClN6O3S2 — CID 71716270

IUPAC4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
InChIInChI=1S/C23H19ClN6O3S2/c1-29-11-17(12-29)30-20(6-7-27-30)19-9-16(24)2-4-22(19)33-21-5-3-18(8-15(21)10-25)35(31,32)28-23-13-34-14-26-23/h2-9,13-14,17,28H,11-12H2,1H3
InChIKeyAQJUXEAERYWGSR-UHFFFAOYSA-N
MW527.03 g/mol
LogP4.61
Rot. Bonds7

About 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 71716270) has the molecular formula C23H19ClN6O3S2 and a molecular weight of 527.03 g/mol. Its IUPAC name is 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID71716270
Molecular FormulaC23H19ClN6O3S2
Molecular Weight527.03 g/mol
Exact Mass526.06
IUPAC Name4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
InChIInChI=1S/C23H19ClN6O3S2/c1-29-11-17(12-29)30-20(6-7-27-30)19-9-16(24)2-4-22(19)33-21-5-3-18(8-15(21)10-25)35(31,32)28-23-13-34-14-26-23/h2-9,13-14,17,28H,11-12H2,1H3
InChIKeyAQJUXEAERYWGSR-UHFFFAOYSA-N
XLogP4.61
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.03
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 71716270) is 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide is CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1.
What is the InChIKey of 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is AQJUXEAERYWGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3S2/c1-29-11-17(12-29)30-20(6-7-27-30)19-9-16(24)2-4-22(19)33-21-5-3-18(8-15(21)10-25)35(31,32)28-23-13-34-14-26-23/h2-9,13-14,17,28H,11-12H2,1H3.
What are the key properties of 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 527.03 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 71716270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).